N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C21H18F4N4O3 — CID 155303856

IUPACN-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cn2)C(=O)C1C(=O)Nc1cccc(C(F)(F)C2CC2)c1
InChIInChI=1S/C21H18F4N4O3/c1-11-17(19(31)29(28-11)16-8-7-15(10-26-16)32-20(22)23)18(30)27-14-4-2-3-13(9-14)21(24,25)12-5-6-12/h2-4,7-10,12,17,20H,5-6H2,1H3,(H,27,30)
InChIKeySHWAQOLOYNUKBM-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.16
Rot. Bonds7

About N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155303856) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155303856
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC NameN-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cn2)C(=O)C1C(=O)Nc1cccc(C(F)(F)C2CC2)c1
InChIInChI=1S/C21H18F4N4O3/c1-11-17(19(31)29(28-11)16-8-7-15(10-26-16)32-20(22)23)18(30)27-14-4-2-3-13(9-14)21(24,25)12-5-6-12/h2-4,7-10,12,17,20H,5-6H2,1H3,(H,27,30)
InChIKeySHWAQOLOYNUKBM-UHFFFAOYSA-N
XLogP4.16
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303769
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311578
N-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303763
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303125
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721609
N-[3-[1,1-difluoro-2-(methylamino)-2-oxoethyl]phenyl]-1-[4-(1-fluoroethoxy)-3-pyridin-2-ylphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide;ethane;methanol;molecular hydrogen
CID 155721608
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443205
N-[3-(difluoromethoxy)phenyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121119033
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721653
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155303856) is N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cn2)C(=O)C1C(=O)Nc1cccc(C(F)(F)C2CC2)c1.
What is the InChIKey of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is SHWAQOLOYNUKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-11-17(19(31)29(28-11)16-8-7-15(10-26-16)32-20(22)23)18(30)27-14-4-2-3-13(9-14)21(24,25)12-5-6-12/h2-4,7-10,12,17,20H,5-6H2,1H3,(H,27,30).
What are the key properties of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155303856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).